Dihydrocoumarin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	58c78af8-8da6-4545-8dab-f60cf648640e
Taxonomy	Phenylpropanoids and polyketides > 3,4-dihydrocoumarins
IUPAC Name	3,4-dihydrochromen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
InChI Key	VMUXSMXIQBNMGZ-UHFFFAOYSA-N
Popularity	868 references in papers

Physical and Chemical Properties

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Molecular Formula	C₉H₈O₂
Molecular Weight	148.16 g/mol
Exact Mass	148.052429494 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	1.60
Atomic LogP (AlogP)	1.54
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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3,4-dihydrocoumarin

119-84-6

hydrocoumarin

Benzodihydropyrone

melilotin

2-chromanone

1,2-benzodihydropyrone

melilotic lactone

Melilotine

2H-1-Benzopyran-2-one, 3,4-dihydro-

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.9109	91.09%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6089	60.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9573	95.73%
OATP1B3 inhibitior	+	0.9783	97.83%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9162	91.62%
P-glycoprotein inhibitior	-	0.9948	99.48%
P-glycoprotein substrate	-	0.9925	99.25%
CYP3A4 substrate	-	0.6492	64.92%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.7425	74.25%
CYP3A4 inhibition	-	0.9235	92.35%
CYP2C9 inhibition	+	0.8521	85.21%
CYP2C19 inhibition	+	0.8993	89.93%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	+	0.9107	91.07%
CYP2C8 inhibition	-	0.9670	96.70%
CYP inhibitory promiscuity	-	0.8376	83.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Warning	0.5274	52.74%
Eye corrosion	-	0.7962	79.62%
Eye irritation	+	0.9961	99.61%
Skin irritation	+	0.6649	66.49%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6319	63.19%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.9333	93.33%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5126	51.26%
Acute Oral Toxicity (c)	III	0.8116	81.16%
Estrogen receptor binding	-	0.9065	90.65%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.8492	84.92%
Glucocorticoid receptor binding	-	0.8811	88.11%
Aromatase binding	-	0.7512	75.12%
PPAR gamma	-	0.6573	65.73%
Honey bee toxicity	-	0.9132	91.32%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	-	0.5206	52.06%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.50%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.62%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	86.97%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.04%	99.23%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	83.47%	92.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.82%	86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Achillea filipendulina

Delphinium cashmerianum

Eriolarynx australis

Galium triflorum

Glebionis segetum